Compound Detail
CHEMBL4453213
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COc1ccc2[nH]c(-c3ccc(-c4ccc(O[C@H]5CC[C@@H](CC(=O)O)CC5)nc4)nc3)nc2n1
Basic Information
| ChEMBL ID | CHEMBL4453213 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HHGMJIGYHYABBL-RHNCMZPLSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
459.5
MW (Da)
4.50
ALogP
7
HBA
2
HBD
123.1
PSA (Ų)
0.41
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.01
Ki 1 meas. best 4.42
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Diacylglycerol O-acyltransferase 1 CHEMBL1075284 | IC50 | 8.01 | 8.01 | 9.8 | 1 |
| Diacylglycerol O-acyltransferase 1 CHEMBL6009 | IC50 | 7.94 | 7.94 | 11.6 | 1 |
| Adenosine receptor A2a CHEMBL251 | IC50 | 5.92 | 5.92 | 1200.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | Ki | 4.42 | 4.42 | 37700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Diacylglycerol O-acyltransferase 1 | IC50 | = | 9.8 | nM | 8.01 | Inhibition of mouse DGAT1 | 30952592 |
| Diacylglycerol O-acyltransferase 1 | IC50 | = | 11.6 | nM | 7.94 | Inhibition of human DGAT1 | 30952592 |
| Adenosine receptor A2a | IC50 | = | 1200.0 | nM | 5.92 | Activity against human A2AR assessed as inhibition of cAMP accumulation by cAMP ... | 30952592 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | Ki | = | 37700.0 | nM | 4.42 | Inhibition of human ERG | 30952592 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30952592 | 10.1016/j.bmcl.2019.03.039 | Diacylglycerol O-acyltransferase 1 | 2 |
| 30952592 | 10.1016/j.bmcl.2019.03.039 | Adenosine receptor A2a | 2 |
| 30952592 | 10.1016/j.bmcl.2019.03.039 | Sterol O-acyltransferase 1 | 1 |
| 30952592 | 10.1016/j.bmcl.2019.03.039 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 30952592 | 10.1016/j.bmcl.2019.03.039 | Mus musculus | 1 |
Data from ChEMBL 36 via Core Engine